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ID: ALA2312658
Max Phase: Preclinical
Molecular Formula: C21H29N5O3
Molecular Weight: 399.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CNc1ncc(C(=O)NCCCO)c(NC2CCCC2)n1
Standard InChI: InChI=1S/C21H29N5O3/c1-29-18-10-5-2-7-15(18)13-23-21-24-14-17(20(28)22-11-6-12-27)19(26-21)25-16-8-3-4-9-16/h2,5,7,10,14,16,27H,3-4,6,8-9,11-13H2,1H3,(H,22,28)(H2,23,24,25,26)
Standard InChI Key: LXSBESSANKCKCG-UHFFFAOYSA-N
Associated Targets(Human)
HERG 29587 Activities
Liver microsomes 16955 Activities
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P-selectin 551 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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Associated Targets(non-human)
Liver microsomes 8692 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 399.50 | Molecular Weight (Monoisotopic): 399.2270 | AlogP: 2.56 | #Rotatable Bonds: 10 |
| Polar Surface Area: 108.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.79 | CX Basic pKa: 5.76 | CX LogP: 2.28 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -1.09 |
References
| 1. Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.. (2013) Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase., 23 (4): [PMID:23312943] [10.1016/j.bmcl.2012.12.028] |
Source
Source(1):